CID 44546135

8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2h-furo[2,3-h]-1-benzopyran-2-one

Structural Information

Molecular Formula
C21H26O6
SMILES
CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=C12)O)C(=O)CCC)C(C)(C)O
InChI
InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-19-12-10-14(21(3,4)25)26-20(12)17(13(22)8-6-2)18(24)16(11)19/h9,14,24-25H,5-8,10H2,1-4H3
InChIKey
AHRWRZGWPYCGMI-UHFFFAOYSA-N
Compound name
6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-propyl-8,9-dihydrofuro[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.17294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.180216 189.3
[M+Na]+ 397.162158 197.6
[M-H]- 373.165664 193.9
[M+NH4]+ 392.206763 202.1
[M+K]+ 413.136098 196.0
[M+H-H2O]+ 357.170200 184.4
[M+HCOO]- 419.171141 202.5
[M+CH3COO]- 433.186791 218.5
[M+Na-2H]- 395.147606 191.0
[M]+ 374.17239142 196.5
[M]- 374.17348858 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.